N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide

C31H36BrN3O2S — CID 17343749

IUPACN-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H36BrN3O2S/c1-2-3-4-11-22-37-28-17-16-26(32)23-27(28)30(36)33-31(38)35-20-18-34(19-21-35)29(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-17,23,29H,2-4,11,18-22H2,1H3,(H,33,36,38)
InChIKeyIQFPTTXQQWISOU-UHFFFAOYSA-N
MW594.62 g/mol
LogP6.83
Rot. Bonds10

About N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide

N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide (PubChem CID 17343749) has the molecular formula C31H36BrN3O2S and a molecular weight of 594.62 g/mol. Its IUPAC name is N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide.

Molecular Properties

Compound NameN-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide
PubChem CID17343749
Molecular FormulaC31H36BrN3O2S
Molecular Weight594.62 g/mol
Exact Mass593.17
IUPAC NameN-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H36BrN3O2S/c1-2-3-4-11-22-37-28-17-16-26(32)23-27(28)30(36)33-31(38)35-20-18-34(19-21-35)29(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-17,23,29H,2-4,11,18-22H2,1H3,(H,33,36,38)
InChIKeyIQFPTTXQQWISOU-UHFFFAOYSA-N
XLogP6.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4942565
5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
CID 17353233
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
CID 17350572
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343706
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide
CID 17355835
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731

Frequently Asked Questions

What is the IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide?
The IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide (CID 17343749) is N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide.
What is the SMILES notation for N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide?
The canonical SMILES for N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide?
The InChIKey is IQFPTTXQQWISOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O2S/c1-2-3-4-11-22-37-28-17-16-26(32)23-27(28)30(36)33-31(38)35-20-18-34(19-21-35)29(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-17,23,29H,2-4,11,18-22H2,1H3,(H,33,36,38).
What are the key properties of N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide?
N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide has a molecular weight of 594.62 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide is sourced from PubChem (CID 17343749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).